Structural Characterization of 6-Bromo-5-nitroquinoline-1-oxide: A Quantum Chemical Study and XRD Investigations

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dc.contributor.authorÖkten, Salih
dc.contributor.authorErsanlı, Cem Cuneyt
dc.contributor.authorÇakmak, Osman
dc.date.accessioned2025-03-23T19:11:54Z
dc.date.available2025-03-23T19:11:54Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThe chemical properties of recently synthesized 6-bromo-5-nitroquinoline-1-oxide under a mild reaction condition by regioselective nitration of 6-bromoquinoline-1-oxide at C5 on going our research were investigated as theoretical. The crystal structure of 6-bromo-5-nitroquinoline-1-oxide, C9H5BrN2O3, was determined by X-ray analysis. Crystallized in Pmc21 in the orthorhombic space group with a = 13.6694 (13) Å, b = 9.6036 (10) Å, c = 14.1177 (16) Å, Z = 8, Dx = 1.929 mg/m3. In this study, theoretical calculations were performed using the GaussView 4.1 molecular imaging program and the Gaussian03W packet program. In the ground state, stable structures of the wholes molecule in the gaseous phase are investigated based on Density Functional Theory (DFT). Molecularly optimized geometries, dipole moments, charge density, thermodynamic properties (heat capacity, enthalpy, entropy), chemical shift values (1H NMR and 13C NMR), energies, molecular electrostatic potentials and frontier orbitals (HOMO and LUMO) B3LYP/6-311G(d,p) base set. Thus, the results obtained by the X-ray diffraction method are supported by theoretical foundations. Finally, the distribution of interactions between molecules in the crystal structure of 6-bromo-5-nitroquinoline-1-oxide (3) was investigated by analysis using Hirshfeld surface production and two-dimensional fingerprinting.
dc.identifier.doi10.17776/csj.424045
dc.identifier.endpage953
dc.identifier.issn2587-2680
dc.identifier.issn2587-246X
dc.identifier.issue33
dc.identifier.startpage940
dc.identifier.trdizinid319339
dc.identifier.urihttps://doi.org/10.17776/csj.424045
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/319339
dc.identifier.urihttps://hdl.handle.net/11486/3695
dc.identifier.volume39
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofCumhuriyet Science Journal
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR_20250323
dc.subjectKimya
dc.subjectAnalitik
dc.subjectSpektroskopi
dc.subjectKimya
dc.subjectUygulamalı
dc.subjectKimya
dc.subjectOrganik
dc.subjectKimya
dc.subjectTıbbi
dc.subjectKimya
dc.subjectİnorganik ve Nükleer
dc.titleStructural Characterization of 6-Bromo-5-nitroquinoline-1-oxide: A Quantum Chemical Study and XRD Investigations
dc.typeArticle

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